N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine

C39H52BNO2 — CID 169180076

IUPACN-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2B2OC(C)(C)C(C)(C)O2)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C39H52BNO2/c1-34(2,3)24-14-16-25(17-15-24)41-33-23-29-27(21-32(33)40-42-38(10,11)39(12,13)43-40)26-20-30-31(22-28(26)37(29,8)9)36(6,7)19-18-35(30,4)5/h14-17,20-23,41H,18-19H2,1-13H3
InChIKeyXGCTXFWRHCLMBB-UHFFFAOYSA-N
MW577.66 g/mol
LogP9.68
Rot. Bonds3

About N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine

N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine (PubChem CID 169180076) has the molecular formula C39H52BNO2 and a molecular weight of 577.66 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine
PubChem CID169180076
Molecular FormulaC39H52BNO2
Molecular Weight577.66 g/mol
Exact Mass577.41
IUPAC NameN-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2B2OC(C)(C)C(C)(C)O2)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C39H52BNO2/c1-34(2,3)24-14-16-25(17-15-24)41-33-23-29-27(21-32(33)40-42-38(10,11)39(12,13)43-40)26-20-30-31(22-28(26)37(29,8)9)36(6,7)19-18-35(30,4)5/h14-17,20-23,41H,18-19H2,1-13H3
InChIKeyXGCTXFWRHCLMBB-UHFFFAOYSA-N
XLogP9.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine (CID 169180076) is N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine is CC(C)(C)c1ccc(Nc2cc3c(cc2B2OC(C)(C)C(C)(C)O2)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine?
The InChIKey is XGCTXFWRHCLMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52BNO2/c1-34(2,3)24-14-16-25(17-15-24)41-33-23-29-27(21-32(33)40-42-38(10,11)39(12,13)43-40)26-20-30-31(22-28(26)37(29,8)9)36(6,7)19-18-35(30,4)5/h14-17,20-23,41H,18-19H2,1-13H3.
What are the key properties of N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine?
N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine has a molecular weight of 577.66 g/mol, XLogP of 9.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6,6,9,9,11,11-hexamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydrobenzo[b]fluoren-2-amine is sourced from PubChem (CID 169180076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).